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- W3200146008 abstract "4-(N,N-Dimethylamino)benzonitrile (DMABN) is a well-known model compound for dual fluorescence—in sufficiently polar solvents, it exhibits two distinct fluorescence emission bands. The interpretation of its transient absorption (TA) spectrum in the visible range is the subject of a long-standing controversy. In the present study, we resolve this issue by calculating the TA spectrum on the basis of nonadiabatic molecular dynamics simulations. An unambiguous assignment of spectral signals to specific excited-state structures is achieved by breaking down the calculated spectrum into contributions from twisted and nontwisted molecular geometries. In particular, the much-discussed excited-state absorption band near 1.7 eV (ca. 700 nm) is attributed to the near-planar locally excited (LE) minimum on the S1 state. On the technical side, our study demonstrates that the second-order approximate coupled cluster singles and doubles (CC2) method can be used successfully to calculate the TA spectra of moderately large organic molecules, provided that the system in question does not approach a crossing between the lowest excited state and the singlet ground state within the time frame of the simulation." @default.
- W3200146008 created "2021-09-27" @default.
- W3200146008 creator A5044715995 @default.
- W3200146008 creator A5047310480 @default.
- W3200146008 creator A5071658976 @default.
- W3200146008 date "2021-09-22" @default.
- W3200146008 modified "2023-09-30" @default.
- W3200146008 title "Simulation and Analysis of the Transient Absorption Spectrum of 4-(<i>N</i>,<i>N</i>-Dimethylamino)benzonitrile (DMABN) in Acetonitrile" @default.
- W3200146008 cites W1503531849 @default.
- W3200146008 cites W152249101 @default.
- W3200146008 cites W1527386566 @default.
- W3200146008 cites W1557339197 @default.
- W3200146008 cites W1564105979 @default.
- W3200146008 cites W1613759268 @default.
- W3200146008 cites W1657320774 @default.
- W3200146008 cites W1845017423 @default.
- W3200146008 cites W1966776412 @default.
- W3200146008 cites W1975155744 @default.
- W3200146008 cites W1975728991 @default.
- W3200146008 cites W1978188449 @default.
- W3200146008 cites W1984601243 @default.
- W3200146008 cites W1986025575 @default.
- W3200146008 cites W1987892543 @default.
- W3200146008 cites W1992425251 @default.
- W3200146008 cites W1997354677 @default.
- W3200146008 cites W1997641598 @default.
- W3200146008 cites W2001452808 @default.
- W3200146008 cites W2003914646 @default.
- W3200146008 cites W2007084340 @default.
- W3200146008 cites W2008882402 @default.
- W3200146008 cites W2010556905 @default.
- W3200146008 cites W2013673362 @default.
- W3200146008 cites W2018939430 @default.
- W3200146008 cites W2019771399 @default.
- W3200146008 cites W2023283773 @default.
- W3200146008 cites W2029952037 @default.
- W3200146008 cites W2035942888 @default.
- W3200146008 cites W2040770475 @default.
- W3200146008 cites W2049613670 @default.
- W3200146008 cites W2050389654 @default.
- W3200146008 cites W2051189006 @default.
- W3200146008 cites W2051381895 @default.
- W3200146008 cites W2055032509 @default.
- W3200146008 cites W2057693377 @default.
- W3200146008 cites W2059159696 @default.
- W3200146008 cites W2060689493 @default.
- W3200146008 cites W2061449230 @default.
- W3200146008 cites W2063419802 @default.
- W3200146008 cites W2064798852 @default.
- W3200146008 cites W2066556212 @default.
- W3200146008 cites W2068920655 @default.
- W3200146008 cites W2069006374 @default.
- W3200146008 cites W2078696169 @default.
- W3200146008 cites W2080111874 @default.
- W3200146008 cites W2080986360 @default.
- W3200146008 cites W2082177511 @default.
- W3200146008 cites W2082691688 @default.
- W3200146008 cites W2084134153 @default.
- W3200146008 cites W2084678932 @default.
- W3200146008 cites W2095506274 @default.
- W3200146008 cites W2101217381 @default.
- W3200146008 cites W2110324274 @default.
- W3200146008 cites W2128788262 @default.
- W3200146008 cites W2149397893 @default.
- W3200146008 cites W2159484613 @default.
- W3200146008 cites W2168036745 @default.
- W3200146008 cites W2233106825 @default.
- W3200146008 cites W2278084554 @default.
- W3200146008 cites W2469041818 @default.
- W3200146008 cites W2529833503 @default.
- W3200146008 cites W2557826946 @default.
- W3200146008 cites W2561560377 @default.
- W3200146008 cites W2603894792 @default.
- W3200146008 cites W2757131950 @default.
- W3200146008 cites W2757596557 @default.
- W3200146008 cites W2787718554 @default.
- W3200146008 cites W2792112167 @default.
- W3200146008 cites W2890745795 @default.
- W3200146008 cites W2898911318 @default.
- W3200146008 cites W2944927539 @default.
- W3200146008 cites W2949292701 @default.
- W3200146008 cites W3004838788 @default.
- W3200146008 cites W3008317071 @default.
- W3200146008 cites W3080875637 @default.
- W3200146008 cites W3102639601 @default.
- W3200146008 cites W3103754041 @default.
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- W3200146008 doi "https://doi.org/10.1021/acs.jpca.1c06166" @default.
- W3200146008 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8503879" @default.
- W3200146008 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34550700" @default.
- W3200146008 hasPublicationYear "2021" @default.
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